5-[4-(4,6-diphenylpyrimidin-2-yl)-2-[4-phenyl-6-[3-[4-(14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl)phenyl]phenyl]-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-c]carbazole

C85H53BN8S — CID 155785563

About 5-[4-(4,6-diphenylpyrimidin-2-yl)-2-[4-phenyl-6-[3-[4-(14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl)phenyl]phenyl]-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-c]carbazole

5-[4-(4,6-diphenylpyrimidin-2-yl)-2-[4-phenyl-6-[3-[4-(14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl)phenyl]phenyl]-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-c]carbazole (PubChem CID 155785563) has the molecular formula C85H53BN8S and a molecular weight of 1229.29 g/mol. Its IUPAC name is 5-[4-(4,6-diphenylpyrimidin-2-yl)-2-[4-phenyl-6-[3-[4-(14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl)phenyl]phenyl]-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-c]carbazole.

Molecular Properties

• Compound Name: 5-[4-(4,6-diphenylpyrimidin-2-yl)-2-[4-phenyl-6-[3-[4-(14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl)phenyl]phenyl]-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-c]carbazole
• PubChem CID: 155785563
• Molecular Formula: C85H53BN8S
• Molecular Weight: 1229.29 g/mol
• Exact Mass: 1228.42
• IUPAC Name: 5-[4-(4,6-diphenylpyrimidin-2-yl)-2-[4-phenyl-6-[3-[4-(14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl)phenyl]phenyl]-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-c]carbazole
• SMILES: c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(-n4c5ccccc5c5c6sc7ccccc7c6ccc54)c(-c4nc(-c5ccccc5)nc(-c5cccc(-c6ccc(N7c8ccccc8B8c9ccccc9N(c9ccccc9)c9cccc7c98)cc6)c5)n4)c3)n2)cc1
• InChI: InChI=1S/C85H53BN8S/c1-5-23-55(24-6-1)69-53-70(56-25-7-2-8-26-56)88-83(87-69)60-45-49-72(94-71-37-17-13-34-65(71)79-75(94)50-48-64-63-33-14-20-42-78(63)95-81(64)79)66(52-60)85-90-82(57-27-9-3-10-28-57)89-84(91-85)59-30-21-29-58(51-59)54-43-46-62(47-44-54)93-74-39-19-16-36-68(74)86-67-35-15-18-38-73(67)92(61-31-11-4-12-32-61)76-40-22-41-77(93)80(76)86/h1-53H
• InChIKey: UYLPTTOQTOIQLW-UHFFFAOYSA-N
• XLogP: 19.88
• TPSA: 75.86 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1229.29
LogP ≤ 5	19.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4,6-diphenylpyrimidin-2-yl)-2-[4-phenyl-6-[3-[4-(14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl)phenyl]phenyl]-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-c]carbazole?

The IUPAC name of 5-[4-(4,6-diphenylpyrimidin-2-yl)-2-[4-phenyl-6-[3-[4-(14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl)phenyl]phenyl]-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-c]carbazole (CID 155785563) is 5-[4-(4,6-diphenylpyrimidin-2-yl)-2-[4-phenyl-6-[3-[4-(14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl)phenyl]phenyl]-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-c]carbazole.

What is the SMILES notation for 5-[4-(4,6-diphenylpyrimidin-2-yl)-2-[4-phenyl-6-[3-[4-(14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl)phenyl]phenyl]-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-c]carbazole?

The canonical SMILES for 5-[4-(4,6-diphenylpyrimidin-2-yl)-2-[4-phenyl-6-[3-[4-(14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl)phenyl]phenyl]-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-c]carbazole is c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(-n4c5ccccc5c5c6sc7ccccc7c6ccc54)c(-c4nc(-c5ccccc5)nc(-c5cccc(-c6ccc(N7c8ccccc8B8c9ccccc9N(c9ccccc9)c9cccc7c98)cc6)c5)n4)c3)n2)cc1.

What is the InChIKey of 5-[4-(4,6-diphenylpyrimidin-2-yl)-2-[4-phenyl-6-[3-[4-(14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl)phenyl]phenyl]-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-c]carbazole?

The InChIKey is UYLPTTOQTOIQLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C85H53BN8S/c1-5-23-55(24-6-1)69-53-70(56-25-7-2-8-26-56)88-83(87-69)60-45-49-72(94-71-37-17-13-34-65(71)79-75(94)50-48-64-63-33-14-20-42-78(63)95-81(64)79)66(52-60)85-90-82(57-27-9-3-10-28-57)89-84(91-85)59-30-21-29-58(51-59)54-43-46-62(47-44-54)93-74-39-19-16-36-68(74)86-67-35-15-18-38-73(67)92(61-31-11-4-12-32-61)76-40-22-41-77(93)80(76)86/h1-53H.

What are the key properties of 5-[4-(4,6-diphenylpyrimidin-2-yl)-2-[4-phenyl-6-[3-[4-(14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl)phenyl]phenyl]-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-c]carbazole?

5-[4-(4,6-diphenylpyrimidin-2-yl)-2-[4-phenyl-6-[3-[4-(14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl)phenyl]phenyl]-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-c]carbazole has a molecular weight of 1229.29 g/mol, XLogP of 19.88, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(4,6-diphenylpyrimidin-2-yl)-2-[4-phenyl-6-[3-[4-(14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl)phenyl]phenyl]-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-c]carbazole is sourced from PubChem (CID 155785563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).